9BY
Summary
| Name: | [2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]acetic acid |
| Formula: | C12 H9 N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 259.284 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]acetic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n3c(c2n(c1ccccc1n2)CC(O)=O)csc3 |
| InChI | InChI | 1.03 | InChI=1S/C12H9N3O2S/c16-11(17)5-15-10-4-2-1-3-8(10)14-12(15)9-6-18-7-13-9/h1-4,6-7H,5H2,(H,16,17) |
| InChIKey | InChI | 1.03 | QJFKGTPZZBLCJY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)Cn1c2ccccc2nc1c3cscn3 |
| SMILES | CACTVS | 3.385 | OC(=O)Cn1c2ccccc2nc1c3cscn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)nc(n2CC(=O)O)c3cscn3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)nc(n2CC(=O)O)c3cscn3 |
